methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate

C8H10N4O5 — CID 118874050

IUPACmethyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1nnn(CC(=O)OC)c1=O
InChIInChI=1S/C8H10N4O5/c1-16-6(13)3-4-11-8(15)12(10-9-11)5-7(14)17-2/h3-4H,5H2,1-2H3/b4-3+
InChIKeyUJXFJRBUVIJMRF-ONEGZZNKSA-N
MW242.19 g/mol
LogP-1.74
Rot. Bonds4

About methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate

methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate (PubChem CID 118874050) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate
PubChem CID118874050
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Namemethyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1nnn(CC(=O)OC)c1=O
InChIInChI=1S/C8H10N4O5/c1-16-6(13)3-4-11-8(15)12(10-9-11)5-7(14)17-2/h3-4H,5H2,1-2H3/b4-3+
InChIKeyUJXFJRBUVIJMRF-ONEGZZNKSA-N
XLogP-1.74
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate (CID 118874050) is methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate is COC(=O)/C=C/n1nnn(CC(=O)OC)c1=O.
What is the InChIKey of methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The InChIKey is UJXFJRBUVIJMRF-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N4O5/c1-16-6(13)3-4-11-8(15)12(10-9-11)5-7(14)17-2/h3-4H,5H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate has a molecular weight of 242.19 g/mol, XLogP of -1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 118874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).